(3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid

C25H30N2O3S2 — CID 69398239

IUPAC(3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCOc1cnc2cccc(CCCC3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C25H30N2O3S2/c1-30-20-15-21-18(7-3-8-23(21)26-16-20)5-2-6-19-10-11-27(17-22(19)25(28)29)12-14-32-24-9-4-13-31-24/h3-4,7-9,13,15-16,19,22H,2,5-6,10-12,14,17H2,1H3,(H,28,29)/t19?,22-/m0/s1
InChIKeyWTZGTBLCZFZJPK-BPARTEKVSA-N
MW470.66 g/mol
LogP5.44
Rot. Bonds10

About (3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid

(3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid (PubChem CID 69398239) has the molecular formula C25H30N2O3S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is (3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
PubChem CID69398239
Molecular FormulaC25H30N2O3S2
Molecular Weight470.66 g/mol
Exact Mass470.17
IUPAC Name(3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
SMILESCOc1cnc2cccc(CCCC3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C25H30N2O3S2/c1-30-20-15-21-18(7-3-8-23(21)26-16-20)5-2-6-19-10-11-27(17-22(19)25(28)29)12-14-32-24-9-4-13-31-24/h3-4,7-9,13,15-16,19,22H,2,5-6,10-12,14,17H2,1H3,(H,28,29)/t19?,22-/m0/s1
InChIKeyWTZGTBLCZFZJPK-BPARTEKVSA-N
XLogP5.44
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22643893
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]piperidine-3-carboxylic acid
CID 70173925
(3R,4R)-1-[2-(3-methoxyphenyl)sulfanylethyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174330
3-[4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 22455023
4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)piperidine-3-carboxylic acid
CID 22454397
(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[2-(3-methylphenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 70177457
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(5-fluorothiophen-2-yl)sulfanylethyl]piperidine-3-carboxylic acid
CID 22597911
methyl 2-[(3R,4S)-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-3-yl]acetate
CID 68565642
methyl (3R,4R)-4-[3-amino-3-(6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
CID 131724623
4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-(2-cyclopropylsulfanylethyl)piperidine-3-carboxylic acid
CID 22597944
(3R,4R)-1-(3-cycloheptylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21346589
methyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)-3-oxopropyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylate
CID 53238403

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid (CID 69398239) is (3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid is COc1cnc2cccc(CCCC3CCN(CCSc4cccs4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
The InChIKey is WTZGTBLCZFZJPK-BPARTEKVSA-N. The full InChI is InChI=1S/C25H30N2O3S2/c1-30-20-15-21-18(7-3-8-23(21)26-16-20)5-2-6-19-10-11-27(17-22(19)25(28)29)12-14-32-24-9-4-13-31-24/h3-4,7-9,13,15-16,19,22H,2,5-6,10-12,14,17H2,1H3,(H,28,29)/t19?,22-/m0/s1.
What are the key properties of (3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid?
(3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid has a molecular weight of 470.66 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[3-(3-methoxyquinolin-5-yl)propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 69398239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).